| Host properties | |
|---|---|
| Host chemical formula | NbS2 |
| Calculation supercell | 331 |
| Host spacegroup symbol | 187 |
| Host energy [eV] | -195.322 |
| Structural properties | |
|---|---|
| Impurity species | Pb |
| Impurity type | adsorbate |
| Depth parameter | 2.596 |
| Extension factor | 0.988 |
| Defect setup position | ads0 |
| Electronic properties | |
|---|---|
| Magnetic moment | -1 |
| Total energy [eV] | -199.203 |
| Formation energy [eV] | -0.326 |
| Dopant chemical potential [eV] | -3.555 |
| Total energy convergence [eV] | 0.237 |